Structure of PDB 8qws Chain A Binding Site BS01

Receptor Information
>8qws Chain A (length=286) Species: 67327 (Streptomyces melanosporofaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIGRSSVRPYLEECTRRFQEMFDRHVVTRPTKVELTDAELREVIDDCNAA
VAPLGKTVSDERWISYVGLVLWSQSPRHIKDMEAFKAVCVLNCVTFVWDD
MDPALHDFGLFLPQLRKICEKYYGPEDAEVAYEAARAFVTSDHMFRDSPI
KAALCTTSPEQYFRFRVTDIGVDFWMKMSYPIYRHPEFTEHAKTSLAARM
TTRGLTIVNDFYSYDREVSLGQITNCFRLCDVSDETAFKEFFQARLDDMI
EDIECIKAFDQLTQDVFLDLIYGNFVWTTSNKRYKT
Ligand information
Ligand IDAHD
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN
CACTVS 3.370NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O
ACDLabs 12.01[O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-]
FormulaC4 H9 N O7 P2
Name4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE;
ALENDRONATE;
FOSAMAX (TM)
ChEMBL
DrugBank
ZINC
PDB chain8qws Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8qws Crystal structure of CotB2 variant V80L in complex with alendronate
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F107 D110 R177 I181 N220 S224 R227 E228 R294 Y295
Binding residue
(residue number reindexed from 1)		F96 D99 R166 I170 N209 S213 R216 E217 R283 Y284
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.3.146: cyclooctat-9-en-7-ol synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8qws, PDBe:8qws, PDBj:8qws
PDBsum8qws
PubMed
UniProtC9K1X5|COTB2_STRMJ Cyclooctat-9-en-7-ol synthase (Gene Name=CotB2)

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